Frank H. Field
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Theoretical Calculations for Electron Impact Ionization of Atoms and Molecules
Scholars' Mine Doctoral Dissertations Student Theses and Dissertations Fall 2017 Theoretical calculations for electron impact ionization of atoms and molecules Sadek Mohamed Fituri Amami Follow this and additional works at: https://scholarsmine.mst.edu/doctoral_dissertations Part of the Atomic, Molecular and Optical Physics Commons Department: Physics Recommended Citation Amami, Sadek Mohamed Fituri, "Theoretical calculations for electron impact ionization of atoms and molecules" (2017). Doctoral Dissertations. 2617. https://scholarsmine.mst.edu/doctoral_dissertations/2617 This thesis is brought to you by Scholars' Mine, a service of the Missouri S&T Library and Learning Resources. This work is protected by U. S. Copyright Law. Unauthorized use including reproduction for redistribution requires the permission of the copyright holder. For more information, please contact [email protected]. THEORETICAL CALCULATIONS FOR ELECTRON IMPACT IONIZATION OF ATOMS AND MOLECULES by SADEK MOHAMED FITURI AMAMI A DISSERTATION Presented to the Graduate Faculty of the MISSOURI UNIVERSITY OF SCIENCE AND TECHNOLOGY In Partial Fulfillment of the Requirements for the Degree DOCTOR OF PHILOSOPHY in PHYSICS 2017 Approved by Don H. Madison, Advisor Jerry L. Peacher Michael Schulz Daniel Fischer Gregory Gelles Copyright 2017 SADEK MOHAMED FITURI AMAMI All Rights Reserved iii PUBLICATION DISSERTATION OPTION This dissertation consists of the following ten articles which have been published as follows: Paper I: Pages 31-54 have been published by Phys Rev A.91.032707 (March 2015). Paper II: Pages 55-78 have been published by Phys Rev A.90.012704 (July 2014). Paper III: Pages 79-93 have been published by J. Phys. B: At. Mol. Opt. Phys. 49 185202 (September 2016). -
Recent Progress in Laser Analytics
KOLUMNE 417 CHIMIA 44 (1990) Nr.I~ (Ikzem""r) Chimia 44 (/990) 417 424 <&') Schll'ei=. Chemiker- Verhand; ISSN 0009 4293 Recent Progress in Laser Analytics Analytical methods are on their way to mass spectrometry (MS). In 1946, William penetrate the biological sciences. In this E. Stephens (University of Pennsylvania in trend, laser technology plays an important Philadelphia) described a mass spectrome- role, especially in the form of laser-desorp- ter with time dispersion, followed by the tion mass spectrometry (LD-MS). ion velocitron of A.E. Cameron and D.£. The remarkable progress made in this Eggers. These devices represented early field is nicely demonstrated by a statement forms of the time-of-flight mass spectrom- made in 1986 by Frank H. Field, a specialist eter (TOF-MS) first described by the Swiss in the mass spectrometric investigation of R. Keller in 1949. biomolecules and Professor at Rockefeller The first commercially successful TOF- University in New York. Citing Professor MS was introduced by Bendix Corpora- In dieser Kalwnne schreibl Field: 'The mass region of real interest for tion, and it was based on the design re- Prof Dr. H. M. Widmer proteins lies between 40000 and 100000 ported in 1955 by William C. Wile)' and Forse/lUng Analylik Da, and one can only speculate as to l. H. McLaren (Bendix Aviation Corpom- Ciha-Geigy AG. FO 3.2 CH 4{)()2 Basel whether such monster gaseos ions could be tion). In these early days of TOF-MS, the regelmiissig eigene Meinungsarlike/ oder liidl Giiste produced. My personal feeling is that to do ions were generated by electron impact ein. -
Electron Ionization
Chapter 6 Chapter 6 Electron Ionization I. Introduction ......................................................................................................317 II. Ionization Process............................................................................................317 III. Strategy for Data Interpretation......................................................................321 1. Assumptions 2. The Ionization Process IV. Types of Fragmentation Pathways.................................................................328 1. Sigma-Bond Cleavage 2. Homolytic or Radical-Site-Driven Cleavage 3. Heterolytic or Charge-Site-Driven Cleavage 4. Rearrangements A. Hydrogen-Shift Rearrangements B. Hydride-Shift Rearrangements V. Representative Fragmentations (Spectra) of Classes of Compounds.......... 344 1. Hydrocarbons A. Saturated Hydrocarbons 1) Straight-Chain Hydrocarbons 2) Branched Hydrocarbons 3) Cyclic Hydrocarbons B. Unsaturated C. Aromatic 2. Alkyl Halides 3. Oxygen-Containing Compounds A. Aliphatic Alcohols B. Aliphatic Ethers C. Aromatic Alcohols D. Cyclic Ethers E. Ketones and Aldehydes F. Aliphatic Acids and Esters G. Aromatic Acids and Esters 4. Nitrogen-Containing Compounds A. Aliphatic Amines B. Aromatic Compounds Containing Atoms of Nitrogen C. Heterocyclic Nitrogen-Containing Compounds D. Nitro Compounds E. Concluding Remarks on the Mass Spectra of Nitrogen-Containing Compounds 5. Multiple Heteroatoms or Heteroatoms and a Double Bond 6. Trimethylsilyl Derivative 7. Determining the Location of Double Bonds VI. Library -
Mass Spectrometry (Technically Not Spectroscopy)
Mass Spectrometry (technically not Spectroscopy) So far, In mass spec, on y Populati Intensit Excitation Energy “mass” (or mass/charge ratio) Spectroscopy is about Mass spectrometry interaction of energy with matter. measures population of ions X-axis is real. with particular mass. General Characteristics of Mass Spectrometry 2. Ionization Different variants of 1-4 -e- available commercially. 4. Ion detection 1. Introduction of sample to gas phase (sometimes w/ separation) 3. Selection of one ion mass (Selection nearly always based on different flight of ion though vacuum.) General Components of a Mass Spectrometer Lots of choices, which can be mixed and matched. direct injection The Mass Spectrum fragment “daughter” ions M+ “parent” mass Sample Introduction: Direc t Inser tion Prob e If sample is a liquid, sample can also be injected directly into ionization region. If sample isn’t pure, get multiple parents (that can’t be distinguished from fragments). Capillary Column Introduction Continous source of molecules to spectrometer. detector column (including GC, LC, chiral, size exclusion) • Signal intensity depends on both amount of molecule and ionization efficiency • To use quantitatively, must calibrate peaks with respect eltilution time ttlitotal ion curren t to quantity eluted (TIC) over time Capillary Column Introduction Easy to interface with gas or liquid chromatography. TIC trace elution time time averaged time averaged mass spectrum mass spectrum Methods of Ionization: Electron Ionization (EI) 1 - + - 1 M + e (kV energy) M + 2e Fragmentation in Electron Ionization daughter ion (observed in spectrum) neutral fragment (not observed) excited parent at electron at electron energy of energy of 15 eV 70 e V Lower electron energy yields less fragmentation, but also less signal. -
An Organic Chemist's Guide to Electrospray Mass Spectrometric
molecules Review An Organic Chemist’s Guide to Electrospray Mass Spectrometric Structure Elucidation Arnold Steckel 1 and Gitta Schlosser 2,* 1 Hevesy György PhD School of Chemistry, ELTE Eötvös Loránd University, Pázmány Péter sétány 1/A, 1117 Budapest, Hungary; [email protected] 2 Department of Analytical Chemistry, ELTE Eötvös Loránd University, Pázmány Péter sétány 1/A, 1117 Budapest, Hungary * Correspondence: [email protected] Received: 16 January 2019; Accepted: 8 February 2019; Published: 10 February 2019 Abstract: Tandem mass spectrometry is an important tool for structure elucidation of natural and synthetic organic products. Fragmentation of odd electron ions (OE+) generated by electron ionization (EI) was extensively studied in the last few decades, however there are only a few systematic reviews available concerning the fragmentation of even-electron ions (EE+/EE−) produced by the currently most common ionization techniques, electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI). This review summarizes the most important features of tandem mass spectra generated by collision-induced dissociation fragmentation and presents didactic examples for the unexperienced users. Keywords: tandem mass spectrometry; MS/MS fragmentation; collision-induced dissociation; CID; ESI; structure elucidation 1. Introduction Electron ionization (EI), a hard ionization technique, is the method of choice for analyses of small (<1000 Da), nonpolar, volatile compounds. As its name implies, the technique involves ionization by electrons with ~70 eV energy. This energy is high enough to yield very reproducible mass spectra with a large number of fragments. However, these spectra frequently lack the radical type molecular ions (M+) due to the high internal energy transferred to the precursors [1]. -
Methods of Ion Generation
Chem. Rev. 2001, 101, 361−375 361 Methods of Ion Generation Marvin L. Vestal PE Biosystems, Framingham, Massachusetts 01701 Received May 24, 2000 Contents I. Introduction 361 II. Atomic Ions 362 A. Thermal Ionization 362 B. Spark Source 362 C. Plasma Sources 362 D. Glow Discharge 362 E. Inductively Coupled Plasma (ICP) 363 III. Molecular Ions from Volatile Samples. 364 A. Electron Ionization (EI) 364 B. Chemical Ionization (CI) 365 C. Photoionization (PI) 367 D. Field Ionization (FI) 367 IV. Molecular Ions from Nonvolatile Samples 367 Marvin L. Vestal received his B.S. and M.S. degrees, 1958 and 1960, A. Spray Techniques 367 respectively, in Engineering Sciences from Purdue Univesity, Layfayette, IN. In 1975 he received his Ph.D. degree in Chemical Physics from the B. Electrospray 367 University of Utah, Salt Lake City. From 1958 to 1960 he was a Scientist C. Desorption from Surfaces 369 at Johnston Laboratories, Inc., in Layfayette, IN. From 1960 to 1967 he D. High-Energy Particle Impact 369 became Senior Scientist at Johnston Laboratories, Inc., in Baltimore, MD. E. Low-Energy Particle Impact 370 From 1960 to 1962 he was a Graduate Student in the Department of Physics at John Hopkins University. From 1967 to 1970 he was Vice F. Low-Energy Impact with Liquid Surfaces 371 President at Scientific Research Instruments, Corp. in Baltimore, MD. From G. Flow FAB 371 1970 to 1975 he was a Graduate Student and Research Instructor at the H. Laser Ionization−MALDI 371 University of Utah, Salt Lake City. From 1976 to 1981 he became I. -
1 Introduction of Mass Spectrometry and Ambient Ionization Techniques
1 1 Introduction of Mass Spectrometry and Ambient Ionization Techniques Yiyang Dong, Jiahui Liu, and Tianyang Guo College of Life Science & Technology, Beijing University of Chemical Technology, No. 15 Beisanhuan East Road, Chaoyang District, Beijing, 100029, China 1.1 Evolution of Analytical Chemistry and Its Challenges in the Twenty-First Century The Chemical Revolution began in the eighteenth century, with the work of French chemist Antoine Lavoisier (1743–1794) representing a fundamental watershed that separated the “modern chemistry” era from the “protochemistry” era (Figure 1.1). However, analytical chemistry, a subdiscipline of chemistry, is an ancient science and its metrological tools, basic applications, and analytical processes can be dated back to early recorded history [1]. In chronological spans covering ancient times, the middle ages, the era of the nineteenth century, and the three chemical revolutionary periods, analytical chemistry has successfully evolved from the verge of the nineteenth century to modern and contemporary times, characterized by its versatile traits and unprecedented challenges in the twenty-first century. Historically, analytical chemistry can be termed as the mother of chemistry, as the nature and the composition of materials are always needed to be iden- tified first for specific utilizations subsequently; therefore, the development of analytical chemistry has always been ahead of general chemistry [2]. During pre-Hellenistic times when chemistry did not exist as a science, various ana- lytical processes, for example, qualitative touchstone method and quantitative fire-assay or cupellation scheme have been in existence as routine quality control measures for the purpose of noble goods authentication and anti-counterfeiting practices. Because of the unavailability of archeological clues for origin tracing, the chemical balance and the weights, as stated in the earliest documents ever found, was supposed to have been used only by the Gods [3]. -
Electrification Ionization: Fundamentals and Applications
Louisiana State University LSU Digital Commons LSU Doctoral Dissertations Graduate School 11-12-2019 Electrification Ionization: undamentalsF and Applications Bijay Kumar Banstola Louisiana State University and Agricultural and Mechanical College Follow this and additional works at: https://digitalcommons.lsu.edu/gradschool_dissertations Part of the Analytical Chemistry Commons Recommended Citation Banstola, Bijay Kumar, "Electrification Ionization: undamentalsF and Applications" (2019). LSU Doctoral Dissertations. 5103. https://digitalcommons.lsu.edu/gradschool_dissertations/5103 This Dissertation is brought to you for free and open access by the Graduate School at LSU Digital Commons. It has been accepted for inclusion in LSU Doctoral Dissertations by an authorized graduate school editor of LSU Digital Commons. For more information, please [email protected]. ELECTRIFICATION IONIZATION: FUNDAMENTALS AND APPLICATIONS A Dissertation Submitted to the Graduate Faculty of the Louisiana State University and Agricultural and Mechanical College in partial fulfillment of the requirements for the degree of Doctor of Philosophy in The Department of Chemistry by Bijay Kumar Banstola B. Sc., Northwestern State University of Louisiana, 2011 December 2019 This dissertation is dedicated to my parents: Tikaram and Shova Banstola my wife: Laxmi Kandel ii ACKNOWLEDGEMENTS I thank my advisor Professor Kermit K. Murray, for his continuous support and guidance throughout my Ph.D. program. Without his unwavering guidance and continuous help and encouragement, I could not have completed this program. I am also thankful to my committee members, Professor Isiah M. Warner, Professor Kenneth Lopata, and Professor Shengli Chen. I thank Dr. Fabrizio Donnarumma for his assistance and valuable insights to overcome the hurdles throughout my program. I appreciate Miss Connie David and Dr. -
Using Mass Spectrometry for Proteins by Martha M
Chemical Education Today Report: Nobel Prize in Chemistry, 2002 Using Mass Spectrometry for Proteins by Martha M. Vestling The 2002 Chemistry Nobel Prize has mass spectrom- etrists everywhere celebrating. It recognizes work that put large proteins—10,000 Da and larger—into mass spectrom- eters. In order to obtain a mass spectrum of a protein, the protein must go through an ion source and an analyzer to reach the detector (see Figure 1). Half of the 2002 Nobel Prize was shared by Koichi Tanaka and John B. Fenn for ob- taining mass spectra of large biomolecules. To do this, they used two different innovations in ion source design that were developed in the 1980s. For their award winning experiments, Tanaka used laser desorption ionization while Fenn used electrospray ionization. These two techniques became com- mercially available in the early 1990s and have revolutionized the way mass spectrometry is done. Both laser desorption ionization and electrospray ioniza- tion can be used with all sorts and sizes of molecules, most of which could not be analyzed by mass spectrometry fifteen years Figure 2. Common ion types for mass spectrometry. ago. For example, small peptides char when heated and need derivatization for analysis with gas chromatography/mass spec- diameter) in glycerol, ethanol, and acetone and deposited on trometry (GCMS). Both laser desorption and electrospray eas- the sample holder. After vacuum drying, the holder was in- ily produce protonated peptide ions. Sugars like sucrose serted into a time-of-flight mass spectrometer where a nitro- caramelize when heated and without derivatization are not gen laser (337 nm) was fired at the sample spot. -
Microarray-Based Mass Spectrometry for Mammalian Cell Culture Monitoring in Biotechnological Production Processes
Research Collection Doctoral Thesis Microarray-based mass spectrometry for mammalian cell culture monitoring in biotechnological production processes Author(s): Steinhoff, Robert F. Publication Date: 2016 Permanent Link: https://doi.org/10.3929/ethz-a-010750104 Rights / License: In Copyright - Non-Commercial Use Permitted This page was generated automatically upon download from the ETH Zurich Research Collection. For more information please consult the Terms of use. ETH Library DISS. ETH NO. 23665 Microarray-based mass spectrometry for mammalian cell culture monitoring in biotechnological production processes A thesis submitted to attain the degree of DOCTOR OF SCIENCES of ETH ZURICH (Dr. sc. ETH Zurich) presented by Robert Friedrich Steinhoff M.Sc. in Chemistry, Technical University Munich (TUM) born on 06.05.1985 citizen of Lindau (Bodensee), Germany accepted on the recommendation of Prof. Dr. Renato Zenobi, examiner Prof. Dr. Massimo Morbidelli, co-examiner 2016 ii Acknowledgements Dear reader, The present work on microarray MALDI mass spectrometry has been accomplished in the years 2012 to 2016 at ETH Zurich in the lab of Prof. Zenobi. The excellent infrastructure within ETH Zurich has been the fruitful foundation for this thesis. I am thankful to Prof. Renato Zenobi, who accepted me to work in his lab, firstly as a master student and later as PhD- student within the European Marie Curie initial training network ISOLATE. I am deeply grateful to my parents, my brother, my grandmas, my aunts – hereof especially aunt Gabriela Konietzko who always encouraged and supported me - my uncles, my cousins and their families for their endless understanding and support throughout my education. -
Chemistry Nobel Prize 2002 Goes to Analytical Chemistry
CHEMISTRY NOBEL PRIZE WINNERS 2002 73 CHIMIA 2003, 57, No. 1/2 Chimia 57 (2003) 73–73 © Schweizerische Chemische Gesellschaft ISSN 0009–4293 Chemistry Nobel Prize 2002 Goes to Analytical Chemistry K. Wüthrich J.B. Fenn K. Tanaka October 2002 was a great month for complexes, the ribosome, or even intact 2nd Japan–China Joint Symposium on Swiss science with Kurt Wüthrich of the viruses by using ESI. Fenn did his original Mass Spectrometry, and published them in ETH Zürich winning the Chemistry Nobel work on ESI while a professor at Yale Uni- 1988 (Rapid Commun. Mass Spectrom. prize 2002. The other half of the 2002 versity in the early 1980s. Coming from the 1988, 2, 151–153). In his original work, Chemistry Nobel prize went jointly to field of molecular beams, he was following Tanaka and his coworkers used a sample John B. Fenn of the Virginia Common- up on earlier (but unsuccessful) work by preparation where the analyte is mixed with wealth University (Richmond, USA) and to Malcolm Dole to produce gas-phase ions ultrafine cobalt powder and glycerol as a Koichi Tanaka of Shimadzu Corp. (Kyoto, from very large molecules. Fenn’s experi- vacuum-stable binding medium. When ir- Japan), who independently developed tech- ence with molecular beam methods helped radiated with a pulse from a low energy ni- niques to ionize large molecules for study him to succeed where the earlier research in trogen laser, the metal particles heat up rap- by mass spectrometry. This recognition for this direction had failed. Because electro- idly, releasing glycerol and intact analyte the development of analytical methods for spray ionization produces multiply charged molecules into the gas phase. -
Nature Milestones Mass Spectrometry October 2015
October 2015 www.nature.com/milestones/mass-spec MILESTONES Mass Spectrometry Produced with support from: Produced by: Nature Methods, Nature, Nature Biotechnology, Nature Chemical Biology and Nature Protocols MILESTONES Mass Spectrometry MILESTONES COLLECTION 4 Timeline 5 Discovering the power of mass-to-charge (1910 ) NATURE METHODS: COMMENTARY 23 Mass spectrometry in high-throughput 6 Development of ionization methods (1929) proteomics: ready for the big time 7 Isotopes and ancient environments (1939) Tommy Nilsson, Matthias Mann, Ruedi Aebersold, John R Yates III, Amos Bairoch & John J M Bergeron 8 When a velocitron meets a reflectron (1946) 8 Spinning ion trajectories (1949) NATURE: REVIEW Fly out of the traps (1953) 9 28 The biological impact of mass-spectrometry- 10 Breaking down problems (1956) based proteomics 10 Amicable separations (1959) Benjamin F. Cravatt, Gabriel M. Simon & John R. Yates III 11 Solving the primary structure of peptides (1959) 12 A technique to carry a torch for (1961) NATURE: REVIEW 12 The pixelation of mass spectrometry (1962) 38 Metabolic phenotyping in clinical and surgical 13 Conquering carbohydrate complexity (1963) environments Jeremy K. Nicholson, Elaine Holmes, 14 Forming fragments (1966) James M. Kinross, Ara W. Darzi, Zoltan Takats & 14 Seeing the full picture of metabolism (1966) John C. Lindon 15 Electrospray makes molecular elephants fly (1968) 16 Signatures of disease (1975) 16 Reduce complexity by choosing your reactions (1978) 17 Enter the matrix (1985) 18 Dynamic protein structures (1991) 19 Protein discovery goes global (1993) 20 In pursuit of PTMs (1995) 21 Putting the pieces together (1999) CITING THE MILESTONES CONTRIBUTING JOURNALS UK/Europe/ROW (excluding Japan): The Nature Milestones: Mass Spectroscopy supplement has been published as Nature Methods, Nature, Nature Biotechnology, Nature Publishing Group, Subscriptions, a joint project between Nature Methods, Nature, Nature Biotechnology, Nature Chemical Biology and Nature Protocols.